Fortunelli, Alessandro
- Conter, Giorgio and Xiao, Kailu, et el. (2023) Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels; Nanoscale; Vol. 15; No. 48; 19709-19716; 10.1039/d3nr04067d
- An, Qi and Mcdonald, Molly, et el. (2020) Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures; Journal of the American Chemical Society; Vol. 142; No. 18; 8223-8232; 10.1021/jacs.9b13996
- Mcdonald, Molly and Fuller, Jon, et el. (2019) Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from QM-Based Hierarchical High Throughput Catalyst Screening; Journal of Physical Chemistry C; Vol. 123; No. 28; 17375-17383; 10.1021/acs.jpcc.9b04386
- Fuller, Jon and Fortunelli, Alessandro, et el. (2019) Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface; Physical Chemistry Chemical Physics; Vol. 21; No. 21; 11444-11454; 10.1039/c9cp01611b
- Qian, Jin and Fortunelli, Alessandro, et el. (2019) Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface; Journal of Catalysis; Vol. 370; 364-371; 10.1016/j.jcat.2019.01.001
- An, Qi and Shen, Yidi, et el. (2018) QM-Mechanism-Based Hierarchical High-Throughput in silico Screening Catalyst Design for Ammonia Synthesis; Journal of the American Chemical Society; Vol. 140; No. 50; 17702-17710; 10.1021/jacs.8b10499
- Goddard, William A. and Fortunelli, Alessandro, et el. (2018) The atomistic description of the electrolyte at the electrode-electrolyte interface (EEI)
- Goddard, William and Cheng, Tao, et el. (2018) QM metadynamics full solvent simulations of the oxygen reduction reaction (ORR); atomistic description of the electrode-electrolyte interface (EEI)
- Qian, Jin and An, Qi, et el. (2018) Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface; Journal of the American Chemical Society; Vol. 140; No. 20; 6288-6297; 10.1021/jacs.7b13409
- Halder, Avik and Curtiss, Larry A., et el. (2018) Perspective: Size selected clusters for catalysis and electrochemistry; Journal of Chemical Physics; Vol. 148; No. 11; Art. No. 110901; 10.1063/1.5020301
- Negreiros, Fabio R. and Halder, Avik, et el. (2018) Bimetallic Ag-Pt Sub-nanometer Supported Clusters as Highly Efficient and Robust Oxidation Catalysts; Angewandte Chemie International Edition; Vol. 57; No. 5; 1209-1213; 10.1002/anie.201709784
- Yin, Chunrong and Negreiros, Fabio R., et el. (2017) Alumina-supported sub-nanometer Pt_(10) clusters: amorphization and role of the support material in a highly active CO oxidation catalyst; Journal of Materials Chemistry A; Vol. 5; No. 10; 4923-4931; 10.1039/C6TA10989F
- Li, Mufan and Zhao, Zipeng, et el. (2016) Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction; Science; Vol. 354; No. 6318; 1414-1419; 10.1126/science.aaf9050
- Heyden, S. and Ortiz, M., et el. (2016) All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression; Polymer; Vol. 106; 100-108; 10.1016/j.polymer.2016.10.053
- Sementa, Luca and Andreussi, Oliviero, et el. (2016) Catalytic activity of Pt_(38) in the oxygen reduction reaction from first-principles simulations; Catalysis Science and Technology; Vol. 2016; No. 18; 6901-6909; 10.1039/C6CY00750C
- Fortunelli, Alessandro and Vajda, Stefan (2016) Editorial: Nanocatalysis; Catalysis Science and Technology; Vol. 6; No. 18; 6763-6765; 10.1039/c6cy90085b
- An, Qi and Qian, Jin, et el. (2016) The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves; Journal of Materials Chemistry A; Vol. 2016; No. 31; 12036-12045; 10.1039/C6TA03669D
- Fortunelli, Alessandro and Goddard, William A., III, et el. (2015) Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties; Nanoscale; Vol. 7; No. 10; 4514-4521; 10.1039/c4nr07277d
- Sementa, Luca and Barcaro, Giovanni, et el. (2014) Ligand/cluster/support catalytic complexes in heterogeneous ultrananocatalysis: NO oxidation on Ag_3/MgO(100); Physical Chemistry Chemical Physics; Vol. 16; No. 48; 26570-26577; 10.1039/c4cp02135e
- Fortunelli, Alessandro and Goddard, William A., III, et el. (2014) Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant; Angewandte Chemie International Edition; Vol. 53; No. 26; 6669-6672; 10.1002/anie.201403264
- Goddard, William A., III and Merinov, Boris, et el. (2014) First principles based theory and applications to understanding and developing improved catalysts and membranes for fuel cells
- Fortunelli, A. and Ortiz, M. (2007) Constitutive model for plasticity in an amorphous polycarbonate; Physical Review E; Vol. 76; No. 4; Art. No. 041806; 10.1103/PhysRevE.76.041806